HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 13.702 | 9.152 | 17.958 | 90.00 | 103.64 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.667 | 9.133 | 17.879 | 90.00 | 103.85 | 90.00 | -1486.394 eV | 0.17% | Download CIF |
| MACE-OFF | P21/c (14) | 13.609 | 8.848 | 17.829 | 90.00 | 104.65 | 90.00 | -162409.131 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 13.705 | 9.153 | 17.961 | 90.00 | 103.64 | 90.00 | -1480.944 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.651 | 9.144 | 17.703 | 90.00 | 104.30 | 90.00 | -1486.344 eV | 0.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.611 | 8.878 | 17.895 | 90.00 | 103.24 | 90.00 | -162408.982 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.716 | 9.096 | 17.941 | 90.00 | 103.53 | 90.00 | -1480.826 eV | 0.14% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.